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Na2Hg5Cl12

Alexandria ALEX

Alex-ID: agm005669258 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hg5Cl12
Alex-ID
agm005669258
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
561.48
ų
Cell a
7.6553
Å
Cell b
8.4261
Å
Cell c
9.9986
Å
α angle
100.90
°
β angle
90.00
°
γ angle
117.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg5Cl12
Na
2.00 · 10.5%
Hg
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-1.1528
eV/atom
Corrected total energy
-41.3917
eV
Raw total energy
-41.3917
eV

Electronic Structure

Indirect band gap
1.7040
eV
Direct band gap
1.7067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_430_spg12

Decomposition

HgCl2 NaCl

Computed at

2023-06-26 00:09:26.358659

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669258).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005669258
data_agm005669258
_cell_length_a     7.65527
_cell_length_b     8.42608
_cell_length_c     9.99860
_cell_angle_alpha  100.89912
_cell_angle_beta   90.00000
_cell_angle_gamma  117.01735
_cell_volume       561.47519
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.75970 0.00000 0.00000 1.00000
  Na2 Na 0.24030 1.00000 1.00000 1.00000
  Hg1 Hg 0.43272 0.86544 0.62895 1.00000
  Hg2 Hg 0.21989 0.43978 0.95319 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.78011 0.56022 0.04681 1.00000
  Hg5 Hg 0.56728 0.13456 0.37105 1.00000
  Cl1 Cl 0.95014 0.90029 0.18295 1.00000
  Cl2 Cl 0.06084 0.62334 0.86590 1.00000
  Cl3 Cl 0.56250 0.62334 0.86590 1.00000
  Cl4 Cl 0.11261 0.74483 0.48804 1.00000
  Cl5 Cl 0.63221 0.74483 0.48804 1.00000
  Cl6 Cl 0.54886 0.09771 0.83562 1.00000
  Cl7 Cl 0.45114 0.90229 0.16438 1.00000
  Cl8 Cl 0.88739 0.25517 0.51196 1.00000
  Cl9 Cl 0.36779 0.25517 0.51196 1.00000
  Cl10 Cl 0.93916 0.37666 0.13410 1.00000
  Cl11 Cl 0.43750 0.37666 0.13410 1.00000
  Cl12 Cl 0.04986 0.09971 0.81705 1.00000
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